Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWDAPAVTVDYYVITYGETGHWPWVWQEFEVPGSKSTATISGLKPGVDYTITVYAAGSYSSYYYYGSPISINYRT
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:34)

• Minimal score value: -3.3795
• Maximal score value: 2.6791
• Average score: -0.3674
• Total score value: -34.9064

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
1	V	A	1.6445
2	S	A	0.2385
3	D	A	-0.1257
4	V	A	-0.5039
5	P	A	0.0000
6	R	A	-3.1889
7	D	A	-3.3795
8	L	A	0.0000
9	E	A	-2.1041
10	V	A	0.1242
11	V	A	1.5536
12	A	A	0.9079
13	A	A	0.3289
14	T	A	-0.3398
15	P	A	-1.1224
16	T	A	-1.0005
17	S	A	-0.5285
18	L	A	0.0000
19	L	A	0.7695
20	I	A	0.0000
21	S	A	-1.1509
22	W	A	0.0000
23	D	A	-3.2234
24	A	A	-1.6453
25	P	A	-0.5077
26	A	A	0.2445
27	V	A	0.5695
28	T	A	-0.1246
29	V	A	-0.6729
30	D	A	-1.7628
31	Y	A	-1.3681
32	Y	A	0.0000
33	V	A	0.0000
34	I	A	0.0000
35	T	A	-1.1515
36	Y	A	-0.6778
37	G	A	0.0000
38	E	A	-1.2675
39	T	A	-1.1310
40	G	A	-0.8141
41	H	A	-0.0621
42	W	A	1.3603
43	P	A	0.9452
44	W	A	1.9260
45	V	A	1.6825
46	W	A	0.2217
47	Q	A	-1.3769
48	E	A	-2.2599
49	F	A	-1.4395
50	E	A	-1.9001
51	V	A	0.0000
52	P	A	-1.5888
53	G	A	-1.6420
54	S	A	-1.4150
55	K	A	-2.2572
56	S	A	-1.4374
57	T	A	-0.7707
58	A	A	0.0000
59	T	A	0.2436
60	I	A	0.0000
61	S	A	-0.6588
62	G	A	-1.0297
63	L	A	0.0000
64	K	A	-2.3723
65	P	A	-1.6712
66	G	A	-1.4617
67	V	A	-1.4249
68	D	A	-2.0620
69	Y	A	0.0000
70	T	A	-1.0268
71	I	A	0.0000
72	T	A	0.0000
73	V	A	0.0000
74	Y	A	0.4536
75	A	A	0.0000
76	A	A	0.0000
77	G	A	0.6821
78	S	A	1.2178
79	Y	A	1.9256
80	S	A	0.8320
81	S	A	1.0372
82	Y	A	2.5025
83	Y	A	2.6352
84	Y	A	2.6791
85	Y	A	2.1122
86	G	A	0.8252
87	S	A	0.1360
88	P	A	-0.0004
89	I	A	-0.2718
90	S	A	-0.6820
91	I	A	-0.7410
92	N	A	-1.7263
93	Y	A	-1.4608
94	R	A	-2.5293
95	T	A	-1.6458